[gpaw-users] GPAW 1.4.0 on SDSC Comet aeatom.py failed test
Gaël Donval
G.Donval at bath.ac.uk
Sat Aug 11 16:44:44 CEST 2018
Hi Michael,
The warning is of no consequence: it has already been dealt with in master and it should disapear in the next release.
The timelimit part should also be ok: the time limit is 5 seconds and it just seems that the calculation itself finishes within 5 seconds. The test should eventually be fixed, but in the meantime everything now seems ok with your installation.
Best regards,
Gaël
________________________________________
From: gpaw-users-bounces at listserv.fysik.dtu.dk [gpaw-users-bounces at listserv.fysik.dtu.dk] on behalf of Groves, Michael via gpaw-users [gpaw-users at listserv.fysik.dtu.dk]
Sent: 10 August 2018 21:28
To: gpaw-users at listserv.fysik.dtu.dk
Subject: Re: [gpaw-users] GPAW 1.4.0 on SDSC Comet aeatom.py failed test
Hi Ole, Jens and the GPAW users list,
I really appreciate the insight! I was provided access to the 2018 Intel parallel studio (2018.1.163) and compiled my own Python (2.7.15), numpy (1.15.0), scipy (1.1.0). I reran the GPAW tests and timelimit.py failed. I’m inclined to ignore that error since I won’t be using that function. Given that it looks like it was newly added and I have limited experience with it, is it used somewhere without being invoked by the user requiring a more thorough investigation of why this error occurred? Also, I received a FutureWarning for vdw/quick.py. Should I be concerned with that?
Thanks again for all your help!
Michael
python-2.7.15 /home/groves/DFT/gpaw-1.4.0/install/bin/gpaw-python
gpaw-1.4.0 /home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/
ase-3.16.2 /home/groves/DFT/ase-3.16.2/install/lib/python2.7/site-packages/ase-3.16.2-py2.7.egg/ase/
numpy-1.15.0 /home/groves/DFT/Python-2.7.15/install/lib/python2.7/site-packages/numpy-1.15.0-py2.7-linux-x86_64.egg/numpy/
scipy-1.1.0 /home/groves/DFT/Python-2.7.15/install/lib/python2.7/site-packages/scipy-1.1.0-py2.7-linux-x86_64.egg/scipy/
_gpaw built-in
parallel /home/groves/DFT/gpaw-1.4.0/install/bin/gpaw-python
FFTW yes
scalapack yes
libvdwxc no
PAW-datasets 1: /home/groves/DFT/gpaw-setups-0.9.20000
Running tests in /tmp/gpaw-test-HDDjju
Jobs: 1, Cores: 8, debug-mode: False
=============================================================================
linalg/gemm_complex.py 0.013 OK
ase_features/ase3k_version.py 0.009 OK
kpt.py 0.013 OK
mpicomm.py 0.009 OK
pathological/numpy_core_multiarray_dot.py 0.009 OK
eigen/cg2.py 0.011 OK
fd_ops/laplace.py 0.000 SKIPPED
linalg/lapack.py 0.010 OK
linalg/eigh.py 0.010 OK
parallel/submatrix_redist.py 0.011 OK
lfc/second_derivative.py 0.014 OK
parallel/parallel_eigh.py 0.009 OK
lfc/gp2.py 0.009 OK
linalg/blas.py 0.012 OK
Gauss.py 0.013 OK
symmetry/check.py 0.364 OK
fd_ops/nabla.py 0.062 OK
linalg/dot.py 0.011 OK
linalg/mmm.py 0.010 OK
xc/lxc_fxc.py 0.011 OK
xc/pbe_pw91.py 0.010 OK
fd_ops/gradient.py 0.011 OK
maths/erf.py 0.009 OK
lfc/lf.py 0.011 OK
maths/fsbt.py 0.043 OK
parallel/compare.py 0.011 OK
vdw/libvdwxc_functionals.py 0.000 SKIPPED
radial/integral4.py 0.105 OK
linalg/zher.py 0.019 OK
fd_ops/gd.py 0.011 OK
pw/interpol.py 0.010 OK
poisson/screened_poisson.py 0.065 OK
xc/xc.py 0.026 OK
xc/XC2.py 0.022 OK
radial/yukawa_radial.py 0.010 OK
vdw/potential.py 0.010 OK
radial/lebedev.py 0.016 OK
occupations.py 0.031 OK
lfc/derivatives.py 0.013 OK
pw/reallfc.py 0.101 OK
parallel/pblas.py 0.046 OK
fd_ops/non_periodic.py 0.011 OK
spectrum.py 0.013 OK
pw/lfc.py 0.071 OK
gauss_func.py 0.148 OK
multipoletest.py 0.191 OK
cluster.py 0.117 OK
poisson/poisson.py 0.037 OK
poisson/poisson_asym.py 0.071 OK
parallel/arraydict_redist.py 0.012 OK
parallel/scalapack.py 0.035 OK
gauss_wave.py 0.104 OK
fd_ops/transformations.py 0.015 OK
parallel/blacsdist.py 0.012 OK
pbc.py 0.629 OK
atoms_too_close.py 0.494 OK
ext_potential/harmonic.py 0.467 OK
atoms_mismatch.py 0.012 OK
setup_basis_spec.py 0.021 OK
overlap.py 1.489 OK
pw/direct.py 0.010 OK
vdw/libvdwxc_spin.py 0.000 SKIPPED
timing.py 0.303 OK
parallel/ut_parallel.py 1.001 OK
lcao/density.py 0.989 OK
pw/stresstest.py 0.398 OK
pw/fftmixer.py 0.708 OK
symmetry/usesymm.py 0.909 OK
coulomb.py 0.131 OK
xc/xcatom.py 0.533 OK
force_as_stop.py 0.512 OK
vdwradii.py 0.581 OK
ase_features/ase3k.py 0.868 OK
pathological/numpy_zdotc_graphite.py 0.729 OK
utilities/eed.py 0.956 OK
lcao/dos.py 0.890 OK
solvation/nan_radius.py 0.441 OK
solvation/pbc_pos_repeat.py 0.285 OK
lcao/generate_ngto.py 0.000 SKIPPED
linalg/gemv.py 0.992 OK
fileio/idiotproof_setup.py 1.579 OK
radial/ylexpand.py 0.923 OK
eigen/keep_htpsit.py 1.104 OK
xc/gga_atom.py 0.781 OK
generic/hydrogen.py 1.414 OK
aeatom.py 0.339 OK
ase_features/plt.py 1.213 OK
ds_beta.py 1.218 OK
multipoleH2O.py 1.246 OK
spinorbit_Kr.py 0.000 SKIPPED
stdout.py 1.402 OK
lcao/largecellforce.py 0.913 OK
parallel/scalapack_diag_simple.py 0.331 OK
fixdensity.py 1.912 OK
pseudopotential/ah.py 1.554 OK
lcao/gllb_si.py 0.777 OK
fileio/wfs_io.py 1.534 OK
lrtddft/2.py 1.667 OK
fileio/file_reference.py 1.166 OK
fileio/restart.py 1.172 OK
broydenmixer.py 1.860 OK
pw/fulldiagk.py 1.713 OK
ext_potential/external.py 1.698 OK
ext_potential/external_pw.py 2.215 OK
lcao/atomic_corrections.py 1.619 OK
vdw/libvdwxc_h2.py 0.000 SKIPPED
generic/mixer.py 1.761 OK
parallel/lcao_projections.py 1.888 OK
lcao/h2o.py 1.836 OK
corehole/h2o.py 1.643 OK
fileio/wfs_auto.py 1.660 OK
pw/fulldiag.py 1.795 OK
symmetry/symmetry_ft.py 1.558 OK
response/aluminum_EELS_RPA.py 1.541 OK
poisson/poisson_extended.py 1.013 OK
solvation/vacuum.py 2.688 OK
vdw/libvdwxc_mbeef.py 0.000 SKIPPED
pseudopotential/sg15_hydrogen.py 2.170 OK
parallel/augment_grid.py 4.513 OK
utilities/ewald.py 1.315 OK
symmetry/symmetry.py 1.837 OK
xc/revPBE.py 2.249 OK
xc/nonselfconsistentLDA.py 2.489 OK
response/aluminum_EELS_ALDA.py 2.196 OK
spin/spin_contamination.py 1.915 OK
inducedfield_lrtddft.py 2.934 OK
generic/H_force.py 1.680 OK
symmetry/usesymm2.py 2.052 OK
mgga/mgga_restart.py 2.198 OK
fixocc.py 2.639 OK
spin/spinFe3plus.py 2.162 OK
fermisplit.py 1.817 OK
generic/Cl_minus.py 2.516 OK
lrtddft/pes.py 1.765 OK
generic/proton.py 2.325 OK
corehole/h2o_recursion.py 2.533 OK
xc/nonselfconsistent.py 2.667 OK
spin/spinpol.py 2.878 OK
eigen/cg.py 2.684 OK
parallel/kptpar.py 3.038 OK
utilities/elf.py 2.774 OK
eigen/blocked_rmm_diis.py 2.578 OK
pw/slab.py 2.119 OK
generic/si.py 4.123 OK
lcao/bsse.py 2.423 OK
parallel/lcao_hamiltonian.py 2.190 OK
xc/degeneracy.py 3.138 OK
fileio/refine.py 2.227 OK
solvation/pbc.py 0.974 OK
generic/asym_box.py 2.407 OK
linalg/gemm.py 0.127 OK
generic/al_chain.py 3.169 OK
fileio/parallel.py 2.159 OK
fixmom.py 3.014 OK
exx/unocc.py 4.204 OK
eigen/davidson.py 4.492 OK
vdw/H_Hirshfeld.py 2.136 OK
parallel/redistribute_grid.py 2.712 OK
aedensity.py 3.385 OK
pw/h.py 3.339 OK
lrtddft/apmb.py 3.831 OK
pseudopotential/hgh_h2o.py 3.416 OK
poisson/poisson_restart.py 0.000 SKIPPED
poisson/poisson_extravacuum.py 0.000 SKIPPED
fdtd/ed_wrapper.py 3.910 OK
fdtd/ed_shapes.py 3.103 OK
fdtd/ed.py 3.929 OK
fdtd/ed_inducedfield.py 4.748 OK
inducedfield_td.py 3.212 OK
pw/bulk.py 3.589 OK
gllb/ne.py 3.533 OK
lcao/force.py 2.625 OK
xc/pplda.py 3.588 OK
response/test_unit_sphere_area.py 15.130 OK
fileio/restart_density.py 1.626 OK
rpa/rpa_energy_Ni.py 3.907 OK
tddft/be_nltd_ip.py 4.288 OK
ibzqpt.py 4.564 OK
noncollinear/o2.py 0.002 SKIPPED
generic/si_primitive.py 2.326 OK
tddft/ehrenfest_nacl.py 4.652 OK
lcao/fd2lcao_restart.py 5.114 OK
ext_potential/constant_e_field.py 1.014 OK
complex.py 4.476 OK
vdw/quick.py /home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:833: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
v_g += v0_g[slice]
/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:833: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will resul
t either in an error or a different result.
v_g += v0_g[slice]
/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:834: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
deda2_g += deda20_g[slice]
/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:833: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
v_g += v0_g[slice]
/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:834: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
deda2_g += deda20_g[slice]
/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:833: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
v_g += v0_g[slice]
/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:834: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
deda2_g += deda20_g[slice]
/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:833: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
v_g += v0_g[slice]
/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:834: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
deda2_g += deda20_g[slice]
/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:833: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
v_g += v0_g[slice]
/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:834: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
deda2_g += deda20_g[slice]
/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:833: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
v_g += v0_g[slice]
/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:834: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
deda2_g += deda20_g[slice]
/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:834: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
deda2_g += deda20_g[slice]
/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:833: FutureWarning: Using a non-tuple sequence for multidimensional indexing
is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
v_g += v0_g[slice]
/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/xc/vdw.py:834: FutureWarning: Using a non-tuple sequence for multidimensional indexing is deprecated; use `arr[tuple(seq)]` instead of `arr[seq]`. In the future this will be interpreted as an array index, `arr[np.array(seq)]`, which will result either in an error or a different result.
deda2_g += deda20_g[slice]
2.788 OK
pathological/lcao_spos_derivative.py 4.558 OK
lrtddft2/H2O-lcao.py 2.258 OK
lrtddft2/Al2.py 5.170 OK
lcaotddft/simple.py 1.650 OK
lcaotddft/restart.py 2.291 OK
lcaotddft/fxc_is_xc.py 2.964 OK
lcaotddft/fxc_rpa.py 1.563 OK
lcaotddft/fxc_vs_linearize.py 4.049 OK
lcaotddft/replay.py 3.550 OK
lcaotddft/ksdecomp.py 4.242 OK
timelimit.py 5.030 FAILED! (rank 0,1,2,3,4,5,6,7)
#############################################################################
RANK 0,1,2,3,4,5,6,7:
Traceback (most recent call last):
File "/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/test/__init__.py", line 643, in run_one
exec(compile(fd.read(), filename, 'exec'), loc)
File "/home/groves/DFT/gpaw-1.4.0/install/lib/python2.7/site-packages/gpaw/test/timelimit.py", line 23, in <module>
assert calc.scf.maxiter < maxiter, 'TimeLimiter did not break the SCF loop'
AssertionError: TimeLimiter did not break the SCF loop
#############################################################################
ralda/ralda_energy_N2.py 4.223 OK
parallel/lcao_complicated.py 5.163 OK
generic/bulk.py 5.032 OK
sic/scfsic_h2.py 4.364 OK
kpt_refine.py 2.314 OK
lcao/bulk.py 5.246 OK
reuse_wfs.py 7.183 OK
generic/2Al.py 6.151 OK
lrtddft/kssingles_Be.py 3.912 OK
generic/relax.py 6.060 OK
solvation/adm12.py 1.839 OK
solvation/lrtddft.py 2.095 OK
dscf/dscf_lcao.py 4.276 OK
generic/8Si.py 5.648 OK
utilities/partitioning.py 5.382 OK
xc/lxc_xcatom.py 4.331 OK
solvation/sfgcm06.py 2.045 OK
solvation/sss09.py 1.991 OK
gllb/atomic.py 3.801 OK
generic/guc_force.py 4.829 OK
ralda/ralda_energy_Ni.py 6.761 OK
utilities/simple_stm.py 6.641 OK
ofdft/ofdft_pbc.py 2.851 OK
gllb/restart_band_structure.py 7.592 OK
exx/exx.py 21.322 OK
Hubbard_U.py 6.594 OK
rpa/rpa_energy_Si.py 5.611 OK
dipole.py 7.878 OK
generic/IP_oxygen.py 6.365 OK
rpa/rpa_energy_Na.py 6.272 OK
parallel/fd_parallel.py 7.906 OK
solvation/poisson.py 1.694 OK
solvation/water_water.py 2.108 OK
xc/pygga.py 7.292 OK
pseudopotential/atompaw.py 4.337 OK
parallel/lcao_parallel.py 8.611 OK
xc/atomize.py 3.250 OK
lrtddft/excited_state.py 21.953 OK
gllb/ne_disc.py 7.474 OK
ofdft/ofdft.py 3.341 OK
response/bse_silicon.py 0.000 SKIPPED
tpss.py 2.253 OK
tddft/td_na2.py 9.089 OK
exx/coarse.py 15.918 OK
corehole/si.py 2.730 OK
mgga/mgga_sc.py 15.717 OK
Hubbard_U_Zn.py 2.922 OK
lrtddft/1.py 20.395 OK
gllb/spin.py 11.298 OK
parallel/fd_parallel_kpt.py 10.750 OK
generic/Cu.py 7.951 OK
vdw/ts09.py 1.929 OK
response/na_plasmon.py 20.517 OK
fermilevel.py 3.620 OK
ralda/ralda_energy_H2.py 5.762 OK
symmetry/kpoint_mapping.py 13.770 OK
response/diamond_absorption.py 9.145 OK
ralda/ralda_energy_Si.py 21.219 OK
jellium.py 4.072 OK
utilities/ldos.py 12.748 OK
solvation/swap_atoms.py 3.271 OK
xc/revPBE_Li.py 4.641 OK
ofdft/ofdft_scale.py 3.521 OK
parallel/lcao_parallel_kpt.py 14.532 OK
corehole/h2o_dks.py 12.917 OK
lcaotddft/parallel_options.py 5.197 OK
lcaotddft/lcaotddft_vs_lrtddft2.py 6.098 OK
lcaotddft/lcaotddft_vs_lrtddft2_rpa.py 4.890 OK
mgga/nsc_MGGA.py 15.112 OK
solvation/spinpol.py 5.502 OK
gllb/diamond.py 11.671 OK
vdw/quick_spin.py 8.266 OK
pw/expert_diag.py 1.300 OK
pathological/LDA_unstable.py 5.654 OK
pathological/LDA_unstable.py 5.654 OK
response/bse_aluminum.py 3.349 OK
response/au02_absorption.py 21.937 OK
xc/tb09.py 15.487 OK
ext_potential/point_charge.py 4.566 OK
ase_features/wannierk.py 22.218 OK
ut_tddft.py 24.553 OK
response/pair.py 0.000 SKIPPED
rpa/rpa_energy_N2.py 23.272 OK
vdw/ar2.py 21.001 OK
solvation/forces_symmetry.py 7.571 OK
parallel/diamond_gllb.py 30.544 OK
xc/qna_force.py 19.840 OK
xc/qna_stress.py 55.370 OK
xc/qna_band.py 8.420 OK
xc/qna_spinpol.py 10.648 OK
beef.py 77.452 OK
response/chi0.py 28.859 OK
lrtddft/3.py 28.561 OK
response/chi0_intraband_test.py 8.305 OK
pathological/nonlocalset.py 32.661 OK
response/gw0_hBN.py 33.799 OK
xc/lb94.py 38.256 OK
pw/si_stress.py 43.601 OK
response/gw_hBN_extrapolate.py 30.375 OK
exx/AA_enthalpy.py 45.293 OK
response/na_plasmons.py 69.025 OK
response/na_plasmons_tetrahedron.py 80.994 OK
lcaotddft/gllbsc.py 64.519 OK
solvation/forces.py 16.397 OK
response/gw_MoS2_cut.py 23.733 OK
response/gwsi.py 70.940 OK
response/graphene.py 34.886 OK
response/symmetry.py 25.192 OK
pw/moleculecg.py 0.000 SKIPPED
potential.py 0.000 SKIPPED
lcao/pair_and_coulomb.py 0.000 SKIPPED
ase_features/asewannier.py 0.000 SKIPPED
pw/davidson_pw.py 0.000 SKIPPED
ase_features/neb.py 0.000 SKIPPED
utilities/wannier_ethylene.py 0.000 SKIPPED
muffintinpot.py 0.000 SKIPPED
sic/nscfsic.py 0.000 SKIPPED
coreeig.py 0.000 SKIPPED
response/bse_MoS2_cut.py 45.098 OK
parallel/scalapack_mpirecv_crash.py 0.000 SKIPPED
=============================================================================
Ran 292 tests out of 315 in 1892.9 seconds
Tests skipped: 23
Tests failed: 1
=============================================================================
Michael Groves, PhD
Assistant Professor
Department of Chemistry and Biochemistry
California State University, Fullerton
mgroves at fullerton.edu
(657)278-7018
On 8/8/18, 3:37 AM, "Jens Jørgen Mortensen" <jjmo at dtu.dk> wrote:
>On 08/08/2018 09:24 AM, Ole Holm Nielsen via gpaw-users wrote:
>> "Groves, Michael" <mgroves at Fullerton.edu> wrote:
>>> I just compiled and tested GPAW 1.4.0 on Comet (The standard compute
>>> nodes consist of Intel Xeon E5-2680v3 processors, 128 GB DDR4 DRAM
>>> (64 GB per socket), and 320 GB of SSD local scratch memory) at the
>>> San Diego Supercomputer Center. I had one failed test and I wanted
>>> to follow up here to find out how I might resolve it. I compiled it
>>> using intel compilers (2013_sp1.2.144), intel MKL (11.1.2.144), and
>>> intel mpi (2016.3.210). I appreciate any help!
>>
>> I hope my 2 cents would qualify as "any help": The Intel compilers,
>> MKL and MPI which you list are *really antiquated*! Most likely they
>> will be the cause of your problems. I suggest that you ask the SDSC
>> Comet support if they can provide up-to-date Intel tools. Otherwise
>> you're probably better off using the GCC compiler and other Open
>> Source packages.
>>
>> FYI, the current Intel compiler and tools versions are:
>>
>> * Intel compiler: icc 2018.3.222 (parallel_studio_xe_2018_update3)
>> * Intel MKL: l_mkl_2018.3.222
>> * Intel MPI: l_mpi_2018.3.222
>
>It could also be a too old version of scipy.
>
>Jens Jørgen
>
>> Best regards,
>> Ole
>>
>
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